Related Experiment Video

Updated: Jan 3, 2026

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation
15:05

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation

Published on: May 20, 2020

9.2K

Do Molecular Dynamics Force Fields Capture Conformational Dynamics of Alanine in Water?

Shuting Zhang, Reinhard Schweitzer-Stenner, Brigita Urbanc

    Journal of Chemical Theory and Computation
    |November 22, 2019
    PubMed

    More Related Videos

    Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics10:52

    Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

    Published on: April 12, 2019

    13.2K
    High-Resolution Neutron Spectroscopy to Study Picosecond-Nanosecond Dynamics of Proteins and Hydration Water08:48

    High-Resolution Neutron Spectroscopy to Study Picosecond-Nanosecond Dynamics of Proteins and Hydration Water

    Published on: April 28, 2022

    2.1K

    Related Concept Videos

    ¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

    ¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

    At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
    1.2K
    Basicity of Aliphatic Amines01:21

    Basicity of Aliphatic Amines

    Amines can behave as Brønsted–Lowry bases by accepting a proton from the acid to form corresponding conjugate acids. Due to a lone pair of nonbonding electrons, aliphatic amines can also act as Lewis bases by forming a covalent bond with an electrophile.
    To measure the basicity of amines, two conventions are generally used. The first defines Kb as the basicity constant for the deprotonation reaction of water by the amine, as presented in Figure 1. Conventionally, lower Kb indicates higher...
    6.7K
    Intermolecular Forces03:13

    Intermolecular Forces

    Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
    68.4K
    ¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR01:15

    ¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR

    The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
    1.6K
    Protein Folding01:22

    Protein Folding

    Overview
    125.7K
    Conserved Binding Sites01:49

    Conserved Binding Sites

    Many proteins’ biological role depends on their interactions with their ligands, small molecules that bind to specific locations on the protein known as ligand-binding sites. Ligand-binding sites are often conserved among homologous proteins as these sites are critical for protein function.
    Binding sites are often located in large pockets, and if their location on a protein’s surface is unknown, it can be predicted using various approaches. The energetic method computationally...
    5.0K